6U3T
Structure-based discovery of a novel small-molecule inhibitor of methicillin-resistant S. aureus
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL9-2 |
Synchrotron site | SSRL |
Beamline | BL9-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-12-13 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.979 |
Spacegroup name | I 4 2 2 |
Unit cell lengths | 136.180, 136.180, 166.045 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 43.820 - 2.790 |
R-factor | 0.1996 |
Rwork | 0.197 |
R-free | 0.24600 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4yhd |
RMSD bond length | 0.003 |
RMSD bond angle | 0.956 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 43.820 | 2.870 |
High resolution limit [Å] | 2.790 | 2.800 |
Rmerge | 0.135 | 0.912 |
Number of reflections | 19666 | 1262 |
<I/σ(I)> | 5.4 | 2.4 |
Completeness [%] | 99.8 | 99.1 |
Redundancy | 12.7 | 10.4 |
CC(1/2) | 0.956 | 0.716 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6 | 298 | 10 mg/mL protein in 10 mM sodium acetate, pH 5.4, 5 mM Fos-Choline-14, 40 mM beta-OG, 0.4 mM Deoxy-Big CHAP against reservoir solution of 1.5 M ammonium sulfate, 0.25 M potassium sodium tartrate, 0.1 M sodium citrate, pH 6.0 |